1-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 686256
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-4-25-17(2)15-21(18(25)3)23(27)24-14-8-11-20(16-24)22(26)13-12-19-9-6-5-7-10-19/h5-7,9-10,15,20H,4,8,11-14,16H2,1-3H3
• InChIKey: UUGNZVMLXAALOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.644043
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.168281
• LogD (pH = 7.4): 4.168281
• Log P: 4.168281
• 摩尔折射率: 110.7352 cm^3
• 极化性: 41.67408 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.32
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6